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Ce2SmDyAs4

Alexandria ALEX

Alex-ID: agm017307570 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Ce2SmDyAs4
Alex-ID
agm017307570
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
208.22
ų
Cell a
7.2578
Å
Cell b
7.2578
Å
Cell c
7.2578
Å
α angle
131.79
°
β angle
131.79
°
γ angle
70.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmDyAs4
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.4764
eV/atom
Corrected total energy
-51.6046
eV
Raw total energy
-51.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
11.5672
Total magnetisation
1.2771
μB

Additional Information

Prototype ID

ABC2D4_707_spg71

Decomposition

Ce2SmAs3 CeSm2As3 CeDy2As3

Computed at

2025-02-22 03:36:00

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017307570).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm017307570
data_agm017307570
_cell_length_a     7.25780
_cell_length_b     7.25780
_cell_length_c     7.25780
_cell_angle_alpha  131.79130
_cell_angle_beta   131.79130
_cell_angle_gamma  70.55884
_cell_volume       208.21901
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Sm1 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24910 0.24910 0.00000 1.00000
  As2 As 0.75090 0.75090 0.00000 1.00000
  As3 As 0.00160 0.50160 0.50000 1.00000
  As4 As 0.49840 0.99840 0.50000 1.00000
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